Predicting particle morphology on the basis of the root molecular and crystal structure

Current Opinion in Solid State and Materials Science

Volumn 1, Issue 4, 1996, Pages 506-513

  Roberts, Kevin J ^a   Walker, Elaine M ^a  

^a HERIOT WATT UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001624701     PISSN: 13590286     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1359-0286(96)80066-0     Document Type: Article

References (59)

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20. Clydesdale G, Roberts KJ, Docherty R: HABIT95-A program for predicting the morphology of molecular crystals when mediated by the growth environment In Proceedings of the 3rd International Workshop on the Crystal Growth of Organic Materials (CGOM3), Washington 26-31 August 1995. Washington, DC: ACS; 1996:43-52. This paper details the range of uses for their new program HABIT95, providing examples to illustrate its use in modelling crystal morphology as a function of growth environment.
21. Clydesdale G, Docherty R, Roberts KJ: HABIT95-A program for predicting the morphology of molecular crystals when mediated by the growth environment. J Cryst Growth 1996, in press. Uses for the program HABIT95 are detailed, giving examples of the polar morphology of urea and the effect of additives on molecules such as benzamide and naphthalene. Some basic theory behind the calculations is also given, which allows the novice to grasp the fundamentals of the methods used.
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31. Roberts KJ, Telfer GB, Jackson RA, Wilde P, Meenan P: Determination of a transferable interatomic potential for alkali-metal perchlorates and its application to morphological modelling. J Chem Soc Faraday Trans 1995, 91:4133-4138. The authors show how they have developed an accurate interatomic potential for a series of perchlorate anions and have provided one of the few morphology predictions of such materials.
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53. Fachaux JM, Guyot-Hermann A-M, Guyot J-C, Confiant P, Drache M, Veesler S, Boistelle R: Pure paracetamol for direct compression Part I: Development of sintered-like crystals of paracetamol. Powder Technol 1995, 82:123-126.
54. Roberts KJ, Walker EM: The effect of solvent in the determination of morphology: A study of ε-caprolactam. Mol Cryst Liq Cryst 1996, 279:233-240. An attempt to quantitatively evaluate the effect of solvent on crystal morphology, this paper provides an incite into the surface properties and solvent interactions that take place with ε-caprolactam and a range of solvent molecules.
55. Khoshkhoo S, Anwar J: Study of the effect of solvent on the morphology of crystals using molecular simulation: Application to α-resorcinol and N-n-octyly-D-gluconamide. J Chem Soc Faraday Trans 1996, 92:1023-1025. The authors have demonstrated the use of a new program, INTERFACE (available from King's College London, Department of Computational Pharmaceutical Sciences; e-mail: j.anwar.kcl.ac.uk), which has the capability of modelling the effect of solvent molecules on molecular surfaces. The paper easily describes how the program works and relates the results achieved so far. This program has excellent prospects if in the future it can quantitatively be used to predict solvent-induced crystal morphology changes.
56. •]) in this paper to investigate the ability of molecular simulation techniques to model the effect of water on a range of N-n-alkyl-D-gluconamide crystals, providing an interesting insight into the considerations necessary for such calculations.
57. 52/butanol system are also given, although no morphology predictions are generated.
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